Some drugs are difficult to crystal in a pure state, but do readily form co-crystals with some solvents. At elevated temperatures these ‘trapped’ solvent molecules may escape and new, ‘dry’, solid is formed . Combining powder X-ray diffraction, solid-state reaction kinetics modeling, and all-atom MD simulations, we traced in very detail, how motion of solvent molecules cooperate with crystal structure fluctuations. link
Some of you are certainly used to sweeten your cup of coffee. But if you are about the principles, such as what happens in the solution at the atomistic level, you take only caffeine, water and salt ions. Employing the energetic representation and looking in the solution structure some interesting things pops out. Have a nice reading. link
Our work received an attention of Aniket Thosar and Amish Patel who nice contracted our 6 page MS and 100+ pages SI into one page letter, just follow the link.
https://www.nature.com/articles/s41557-021-00864-2
Well done and thank you!
Computer modeling of complex systems 